2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C17H11NO6 — CID 540689

IUPAC2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H11NO6/c1-9(19)24-14-5-3-2-4-13(14)18-15(20)11-7-6-10(17(22)23)8-12(11)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyVFLWXECFTSEUDV-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.11
Rot. Bonds3

About 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 540689) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID540689
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H11NO6/c1-9(19)24-14-5-3-2-4-13(14)18-15(20)11-7-6-10(17(22)23)8-12(11)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyVFLWXECFTSEUDV-UHFFFAOYSA-N
XLogP2.11
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 540689) is 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is CC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is VFLWXECFTSEUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-9(19)24-14-5-3-2-4-13(14)18-15(20)11-7-6-10(17(22)23)8-12(11)16(18)21/h2-8H,1H3,(H,22,23).
What are the key properties of 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 540689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).